2-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]prop-2-enoic acid

C19H14ClN3O2 — CID 67599287

IUPAC2-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccc2ncnc(C3CNc4cc(Cl)ccc43)c2c1
InChIInChI=1S/C19H14ClN3O2/c1-10(19(24)25)11-2-5-16-14(6-11)18(23-9-22-16)15-8-21-17-7-12(20)3-4-13(15)17/h2-7,9,15,21H,1,8H2,(H,24,25)
InChIKeyRTIJLGGQWHCFDM-UHFFFAOYSA-N
MW351.79 g/mol
LogP3.94
Rot. Bonds3

About 2-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]prop-2-enoic acid

2-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]prop-2-enoic acid (PubChem CID 67599287) has the molecular formula C19H14ClN3O2 and a molecular weight of 351.79 g/mol. Its IUPAC name is 2-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]prop-2-enoic acid
PubChem CID67599287
Molecular FormulaC19H14ClN3O2
Molecular Weight351.79 g/mol
Exact Mass351.08
IUPAC Name2-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccc2ncnc(C3CNc4cc(Cl)ccc43)c2c1
InChIInChI=1S/C19H14ClN3O2/c1-10(19(24)25)11-2-5-16-14(6-11)18(23-9-22-16)15-8-21-17-7-12(20)3-4-13(15)17/h2-7,9,15,21H,1,8H2,(H,24,25)
InChIKeyRTIJLGGQWHCFDM-UHFFFAOYSA-N
XLogP3.94
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]prop-2-enoic acid?
The IUPAC name of 2-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]prop-2-enoic acid (CID 67599287) is 2-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]prop-2-enoic acid?
The canonical SMILES for 2-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]prop-2-enoic acid is C=C(C(=O)O)c1ccc2ncnc(C3CNc4cc(Cl)ccc43)c2c1.
What is the InChIKey of 2-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]prop-2-enoic acid?
The InChIKey is RTIJLGGQWHCFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O2/c1-10(19(24)25)11-2-5-16-14(6-11)18(23-9-22-16)15-8-21-17-7-12(20)3-4-13(15)17/h2-7,9,15,21H,1,8H2,(H,24,25).
What are the key properties of 2-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]prop-2-enoic acid?
2-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]prop-2-enoic acid has a molecular weight of 351.79 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]prop-2-enoic acid is sourced from PubChem (CID 67599287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).